Submandibular Gland-Sparing Technique Versus En-Bloc Level IB Dissection in Oral Cavity Cancers with N0 Neck Status: A Randomized Controlled Trial.

Importance: Metastases to the submandibular gland (SMG) from oral cavity primaries are very rare. Hence, a gland-preserving level IB dissection technique is a feasible option without compromising the lymph node yield (LNY).

Objective: To assess the feasibility and noninferiority of the SMG-preserving dissection technique to the conventional en bloc removal of level IB in terms of LNY in patients with cN0 oral squamous cell carcinoma (OSCC) undergoing elective neck dissection.

Corrigendum to 'Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach'[Heliyon, 6(2020) 4641].

[This corrects the article DOI: 10.1016/j.heliyon.

Surface enhanced Raman scattering investigation of tecovirimat on silver, gold and platinum loaded silica nanocomposites: Theoretical analysis (DFT) and molecular modeling.

As of today, there have been 612 million confirmed cases of coronavirus disease (COVID-19) around the world, with over 6 million fatalities. Tecovirimat (TPOXX) is an anti-viral drug, and it was the first drug approved for the treatment of anti-pox virus in the US. However, the effectiveness of this drug against COVID-19 has not yet been explored.

Screening the influence of methoxy and anisyl groups to perylene based sensitizers for dye-sensitized solar cell applications: a computational approach.

Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are used to investigate the effect of methoxy and anisyl molecules attached to perylene, as well as the different positions of the sensitizers' π-spacers. The optical, spectroscopic, and electrochemical properties of designed sensitizers are investigated in dye-sensitized solar cell (DSSC) applications. Perylene serves as an electron donor and cyanoacrylic acid serves as an acceptor in the sensitizers under investigation.

Quantum chemical calculations, spectroscopic studies and molecular docking investigations of the anti-cancer drug quercitrin with B-RAF inhibitor.

Quercitrin is an anti-lung cancer agent. It is a naturally occurring flavonoid and its derivatives are mainly present in nuts and beverages. It is mainly available as a glycoside, and the quercitrin glycosides are found to prevent the metastasis of cancer.

Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications - a theoretical approach.

A series of perylene-based novel metal-free organic dye sensitizers are designed and optimized for dye-sensitized solar cell (DSSC) applications. The electronic and optical properties are analyzed through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approach. For perylene-based donors, the effects of additional donor units and different π-spacer positions were investigated.

Fabrication of Nd and Yb doped NIR emitting nano fluorescent probe: A candidate for bioimaging applications.

The intentional design of rare earth doped luminescent architecture exhibits unique optical properties and it can be considered as a promising and potential probe for optical imaging applications. Calcium fluoride (CaF) nanoparticles doped with optimum concentration of Nd and Yb as sensitizer and activator, respectively, were synthesized by wet precipitation method and characterized by x-ray diffraction (XRD) and photoluminescence. In spite of the fact that the energy transfer takes place from Nd to Yb, the luminescence intensity was found to be weak due to the lattice defects generated from the doping of trivalent cations (Nd and Yb) for divalent host cations (Ca).

Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor.

The IUPAC name of curcumin is (1E, 6E)-1,7-Bis(4-hydroxy-3methoxyphenyl) hepta-1,6-e-3,5-dione (7B3M5D) and is characterized by spectroscopic profiling with FT-IR and FT-Raman spectra obtained both experimentally and theoretically. PED analysis was done for the confirmation of minimum energy obtained in the title compound. Optimized geometrical parameters are compared with experimental values obtained for 7B3M5D by utilizing B3LYP functional employing 6-311++G (d,p) level of theory.

Vibrational spectra, Hirshfeld surface analysis, molecular docking studies of (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide by DFT approach.

The Cyclophosphamide (CYC) is used as an anti cancer agent. It is chemically known as (RS)-N,N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2-amine 2-oxide. The vibrational assignments survey of the CYC was implemented by employing FT-IR and FT-Raman spectroscopic investigation and the results are compared with theoretical features.

Effect of NaCl on the properties of sulphamic acid single crystals.

Single crystals of pure and NaCl doped sulphamic acid (SA) were grown by slow evaporation method at room temperature. The lattice parameters and structure were determined by using single crystal and powder X-ray diffraction analyses. The presence of dopant in the SA lattice was affirmed by EDAX analysis.

UV induced surface modification on improving the cytocompatibility of metallocene polyethylene.

Demand for medical implants is rising day by day as the world becomes the place for more diseased and older people. Accordingly, in this research, metallocene polyethylene (mPE), a commonly used polymer was treated with UV rays for improving its biocompatibility. Scanning electron microscopy (SEM) images confirmed the formation of crests and troughs, which depicts the improvement of surface roughness of mPE substrates caused by UV etching.

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 7-chloro-5-(2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one.

The Fourier Transform infrared and Fourier Transform Raman spectra of 7-chloro-5 (2-chlorophenyl)-3-hydroxy-2,3-dihydro-1H-1,4-benzodiazepin-2-one (7C3D4B) were recorded in the regions 4000-400 and 4000-100 cm(-1), respectively. The appropriate theoretical spectrograms for the IR and Raman spectra of the title molecule were also constructed. The calculated results show that the predicted geometry can well reproduce the structural parameters.

Quantum chemical studies, vibrational analysis, molecular structure, first order hyper polarizability, NBO and HOMO-LUMO analysis of 3-hydroxybenzaldehyde and its cation.

FT-IR spectroscopy has been applied to investigate the potential nonlinear optical (NLO) material 3-hydroxybenzaldehyde (3HBA). The equilibrium geometry, Fukui function, harmonic vibrational frequencies, infrared intensities, and thermodynamic properties of 3HBA and its cation were calculated by HF/6-31G(d,p) and density functional theory B3LYP/6-31G(d,p), B3LYP/6-311++G(d,p) methods. The first order hyperpolarizability (βtotal) of this molecular system and related properties (β, μ, and Δα) are calculated based on the finite-field approach.

Vibrational spectroscopy investigation using ab initio and DFT vibrational analysis of 7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepine-4-oxide.

The FT-IR and FT-Raman spectrum of 7-chloro-2-methylamino-5-phenyl-3H-1, 4-benzodiazepine-4-oxide (7CMP4BO) has been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized geometry, Thermodynamic properties, NBO, Molecular Electrostatic Potentials, PES, frequency and intensity of the vibrational bands of 7CMP4BO were obtained by the ab initio HF and density functional theory (DFT), B3LYP/6-31G (d,p) basis set. The molecule orbital contributions were studied by using the total (TDOS), partial (PDOS), and overlap population (OPDOS) density of states.

Experimental and theoretical investigations of spectroscopic properties of 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

The Fourier transform infrared (FTIR) and FT-Raman spectra of 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (8C1M6PB) have been recorded in the range of 4000-400 and 4000-100 cm(-1), respectively. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The equilibrium geometries, harmonic frequencies, infrared intensities and Raman scattering activities were calculated by Hartree-Fock (HF) and density functional B3LYP method with the 6-31G (d,p) basis set.

Decrease in left atrium volume after successful balloon mitral valvuloplasty: an echocardiographic and hemodynamic study.

Background: Left atrium (LA) remodeling has a crucial adverse impact on outcome and prognosis in mitral stenosis. Few studies have reported the effect of balloon mitral valvuloplasty (BMV) on LA volume. The aim of this study was to assess the evolution of LA volume immediately and 1 month after successful BMV in patients in sinus rhythm.